terbinafine_CONF147_gas

Title:	terbinafine_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466835
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF147_gas
N	1.896049	-1.252192	-0.262507
C	3.079645	-0.310587	-0.280524
C	2.671962	1.089810	-0.618141
C	2.488926	2.092535	0.377508
C	2.070675	3.385037	-0.042552
C	-5.012101	-3.080644	-0.450028
C	0.898968	-0.933146	0.833786
C	2.472692	1.391922	-1.944346
C	2.703285	1.880780	1.760282
C	2.333582	-2.669416	-0.223714
C	1.855687	3.640754	-1.414272
C	2.055286	2.668104	-2.351947
C	1.879711	4.402007	0.919918
C	-5.917978	-2.179980	-1.297990
C	-5.662153	-3.339913	0.916345
C	-4.766707	-4.410832	-1.174547
C	-0.355650	-1.717068	0.680863
C	2.511824	2.886172	2.667148
C	2.092597	4.161394	2.246586
C	-3.730165	-2.409441	-0.241239
C	-1.449725	-1.180336	0.123463
C	-2.671090	-1.860654	-0.061602
H	3.761214	-0.701369	-1.036710
H	3.576350	-0.411313	0.682951
H	1.409631	-1.136126	1.776525
H	0.707339	0.136824	0.772824
H	2.659117	0.639557	-2.704317
H	3.041654	0.920114	2.126187
H	3.005678	-2.863916	-1.055442
H	1.469378	-3.322452	-0.300235
H	2.853081	-2.855481	0.713331
H	1.538523	4.630802	-1.716997
H	1.907226	2.876080	-3.402198
H	1.564302	5.382516	0.586299
H	-6.880377	-2.668209	-1.455984
H	-5.478390	-1.979630	-2.274907
H	-6.102422	-1.225488	-0.805621
H	-5.841880	-2.409771	1.454682
H	-6.622084	-3.838258	0.775759
H	-5.038679	-3.979607	1.540442
H	-4.298649	-4.254608	-2.146318
H	-4.127152	-5.071233	-0.589244
H	-5.716655	-4.921090	-1.338057
H	-0.386470	-2.732320	1.057008
H	2.690768	2.701891	3.717880
H	1.947406	4.947072	2.974903
H	-1.421360	-0.144568	-0.210203
H	1.392045	-1.106605	-1.140688

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.512562
N1	C10	1.483733
N1	H48	1.022945
N1	C7	1.515856
C2	H24	1.088644
C2	C3	1.497098
C2	H23	1.090442
C3	C8	1.374700
C3	C4	1.424878
C4	C9	1.415222
C4	C5	1.421951
C5	C11	1.411817
C5	C13	1.413168
C6	C20	1.462008
C6	C16	1.534453
C6	C15	1.535175
C6	C14	1.533248
C7	H26	1.088703
C7	H25	1.091208
C7	C17	1.487275
C8	H27	1.085524
C8	C12	1.403213
C9	C18	1.367434
C9	H28	1.082247
C10	H31	1.087452
C10	H29	1.086883
C10	H30	1.085891
C11	H32	1.082788
C11	C12	1.365695
C12	H33	1.080834
C13	H34	1.082674
C13	C19	1.365014
C14	H36	1.089837
C14	H37	1.089726
C14	H35	1.090661
C15	H40	1.089690
C15	H38	1.089620
C15	H39	1.090679
C16	H41	1.089873
C16	H42	1.089835
C16	H43	1.090642
C17	C21	1.340066
C17	H44	1.083130
C18	C19	1.406704
C18	H45	1.081674
C19	H46	1.081118
C20	C22	1.206266
C21	C22	1.410253
C21	H47	1.088555

Total SCF energy

	Value	Units
Total Energy	-870.41510535	Eh
Nuclear Repulsion	1635.39122036	Eh
Electronic Energy	-2505.80632570	Eh
One Electron Energy	-4402.79874698	Eh
Two Electron Energy	1896.99242128	Eh
Potential Energy	-1736.65852513	Eh
Kinetic Energy	866.24341979	Eh
Virial Ratio	2.00481584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.46048	19.53114	2.07066
y	-22.03187	20.71778	-1.31408
z	-1.82712	1.56067	-0.26645
μ [Debye]			6.27028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41510535	Eh
Dispersion correction	-0.02061354	Eh
Final Single Point Energy	-870.43571889	Eh
Nuclear Repulsion	1635.39122036	Eh

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